[Pw_forum] wavefunction coefficients

Karoly Nemeth nemeth at anl.gov
Thu Jan 22 04:10:57 CET 2009


Hi,

I would like to obtain the wavefunction coefficients u(i,k,G), where "i" 
is the band-index, "k" is the k-space vector used in the discretization of 
the Brillouin-zone in a PW calculation and "G" is the plane-wave basis
function's wave-vector (assuming a complex form as exp[i(k+G)r] ).

Is there any utility program that is independent from the rest of PWSCF 
and would provide some sort of tabulation on u(i,k,G) as a function 
of i,k and G , for a parallel calculation? Perhaps a quick quide to the 
format of this information in the *.wfc* files written by a parallel run?

I would appreciate any hint that could save me some time from going 
through the source code for this info.
Thanks a lot in advance:

Karoly





More information about the users mailing list